CID 75636

3,5-dimethylisoxazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H7NO3
SMILES
CC1=C(C(=NO1)C)C(=O)O
InChI
InChI=1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)
InChIKey
IJEUISLJVBUNRE-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1186
Patents

141.04259 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.04987 124.4
[M+Na]+ 164.03181 134.4
[M-H]- 140.03531 126.9
[M+NH4]+ 159.07641 144.9
[M+K]+ 180.00575 134.7
[M+H-H2O]+ 124.03985 119.3
[M+HCOO]- 186.04079 146.8
[M+CH3COO]- 200.05644 170.6
[M+Na-2H]- 162.01726 129.7
[M]+ 141.04204 126.9
[M]- 141.04314 126.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe